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205485-24-1 molecular structure
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3-(3-methoxyphenyl)-3-(trifluoromethyl)-3H-diazirine

ChemBase ID: 173139
Molecular Formular: C9H7F3N2O
Molecular Mass: 216.1598896
Monoisotopic Mass: 216.05104751
SMILES and InChIs

SMILES:
c1ccc(cc1C1(N=N1)C(F)(F)F)OC
Canonical SMILES:
COc1cccc(c1)C1(N=N1)C(F)(F)F
InChI:
InChI=1S/C9H7F3N2O/c1-15-7-4-2-3-6(5-7)8(13-14-8)9(10,11)12/h2-5H,1H3
InChIKey:
UKSNCZYTAMEFBK-UHFFFAOYSA-N

Cite this record

CBID:173139 http://www.chembase.cn/molecule-173139.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3-methoxyphenyl)-3-(trifluoromethyl)-3H-diazirine
IUPAC Traditional name
3-(3-methoxyphenyl)-3-(trifluoromethyl)diazirine
Synonyms
3-[3-Methoxyphenyl]-3-(trifluoromethyl)diazirine
3-(3-Methoxyphenyl)-3-(trifluoromethyl)-3H-diazirine
CAS Number
205485-24-1
PubChem SID
164229049
PubChem CID
10465882

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M266350 external link Add to cart
PubChem 10465882 external link
Data Source Data ID Price
TRC
M266350 external link Add to cart Please log in.
Data Source Data ID
PubChem 10465882 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1060016  LogD (pH = 7.4) 3.1060016 
Log P 3.1060016  Molar Refractivity 46.1955 cm3
Polarizability 16.962523 Å3 Polar Surface Area 33.95 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Apperance
Light Yellow Oil expand Show data source
Storage Condition
Amber Vial, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M266350 external link
A photoaffinity reagent.

REFERENCES

REFERENCES

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  • • Hatanaka, Y. et al: Bioorg. Med. Chem., 2, 1367 (1994)
  • • Hatanaka, Y. et al: J. Org. Chem., 59, 383 (1994)
  • • Hatanaka, Y. et al: Bioorg. Med. Chem. 2, 1367 (1994)
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PATENTS

PATENTS

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INTERNET

INTERNET

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